2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile

C16H18FN3O2 — CID 96534911

IUPAC2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCC[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C16H18FN3O2/c17-13-3-1-4-14(12(13)11-18)20-6-2-5-15(20)16(21)19-7-9-22-10-8-19/h1,3-4,15H,2,5-10H2/t15-/m0/s1
InChIKeyPNCSHCUMAFOAAO-HNNXBMFYSA-N
MW303.34 g/mol
LogP1.52
Rot. Bonds2

About 2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile

2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 96534911) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
PubChem CID96534911
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCC[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C16H18FN3O2/c17-13-3-1-4-14(12(13)11-18)20-6-2-5-15(20)16(21)19-7-9-22-10-8-19/h1,3-4,15H,2,5-10H2/t15-/m0/s1
InChIKeyPNCSHCUMAFOAAO-HNNXBMFYSA-N
XLogP1.52
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[3-(morpholine-4-carbonyl)piperidin-1-yl]benzonitrile
CID 47018174
morpholin-4-yl-[1-(2-nitrophenyl)pyrrolidin-2-yl]methanone
CID 56789582
2-(2-cyclopentylpyrrolidin-1-yl)-6-fluorobenzonitrile
CID 78915986
[1-(6-methyl-2-pyridinyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 86797169
[(2S)-1-(3-fluorobenzoyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110285997
2-fluoro-6-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]benzonitrile
CID 43580691
2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile
CID 154786225
2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 56815301
[(2S)-1-(8-fluoroquinoline-2-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 70739483
2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-6-fluorobenzonitrile
CID 56812481
[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 97012579
[(2S)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 97012580

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile (CID 96534911) is 2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile is N#Cc1c(F)cccc1N1CCC[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of 2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is PNCSHCUMAFOAAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c17-13-3-1-4-14(12(13)11-18)20-6-2-5-15(20)16(21)19-7-9-22-10-8-19/h1,3-4,15H,2,5-10H2/t15-/m0/s1.
What are the key properties of 2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile?
2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 303.34 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 96534911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).